Cs/O co-adsorption on C-doped GaAs surface: From first-principles simulation to experiment

First-Principles Study of CO Adsorption and Oxidation on Ru-Doped CeO2(111) Surface

The interaction and mechanism for CO oxidation on a Ru-modified CeO2 surface have been investigated by using periodic density functional theory calculations corrected with the on-site Coulomb interaction via a Hubbard term (DFT + U). Our calculations showed that (i) the Ru dopant facilitates oxygen vacancy formation, while the Ru adatoms may suppress oxygen vacancy formation. (ii) Physisorbed C...

Dioxygen Adsorption and Dissociation on Nitrogen Doped Carbon Nanotubes from First Principles Simulation

The electronic and materials properties of carbon nanotubes (CNTs), like those of recent discovered graphene and earlier found fullerenes, attracted lots of research interests due to their appealing applications1 in the field of molecular electronics or for the refinement of materials, such as antistatic paints and shieldings, sensor, and catalytic functionality in fuel cells, etc. Like its two...

Mg adsorption on Si„001... surface from first principles

First-principles calculations using density functional theory based on norm-conserving pseudopotentials have been performed to investigate the Mg adsorption on the Si~001! surface for 1/4, 1/2, and 1 monolayer ~ML! coverages. For both 1/4 and 1/2 ML coverages it has been found that the most favorable site for the Mg adsorption is the cave site between two dimer rows consistent with the recent e...

Highly infrared reflective nickel doped ZrO2 from first principles simulation

First principles( or ab initio) density-functional-theory (DFT) with projected augmented wave (PAW) method simulations were performed to calculate the electronic structures and optical properties of 25% nickel (Ni) doped cubic ZrO2 crystals. We implemented two ab initio DFT application methods to the ZrO2 ceramic elastic constant, structure stability, and optical property calculation. The Cerpl...

First-principles study of adsorption of methanethiol on Co(0001)